butanoic acid

• ChemBase ID: 3232
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: CCCC(=O)O
• Canonical SMILES: CCCC(=O)O
• InChI: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
• InChIKey: FERIUCNNQQJTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanoic acid
• IUPAC Traditional name: butanoic acid; butyric acid
• Synonyms: Butanoic Acid; n-Butanoic Acid; Ethyacetic Acid; 1-Propanecarboxylic Acid; Propylformic Acid; n-BUTYRIC ACID; Butyric acid; Propanecarboxylic acid; C4:0 (Lipid numbers); Butyric acid; Butyric acid; 丁酸

Database IDs

• CAS Number: 107-92-6
• EC Number: 203-532-3
• MDL Number: MFCD00002814
• Beilstein Number: 906770
• Merck Index: 141593
• PubChem SID: 24900934; 24891550; 24851531; 160966675; 46505927; 24900935
• PubChem CID: 264
• CHEBI ID: 30772
• CHEMBL: 14227
• Chemspider ID: 259
• DrugBank ID: DB03568
• FEMA ID: 2221
• IUPHAR ligand ID: 1059
• KEGG ID: C00246
• MeSH Name: Butyric+acid
• Unique Ingredient Identifier: 40UIR9Q29H
• Wikipedia Title: Butyric_acid
• Council of Europe Number: 5c; 5
• Flavis Number: 8.005

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9079223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23125745
• LogD (pH = 7.4): -1.5335919
• Log P: 0.9217588
• Molar Refractivity: 21.8716 cm^3
• Polarizability: 8.649612 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.78
• LOG S: 0.43
• Solubility (Water): 2.39e+02 g/l

PROPERTIES

Physical Property

• Solubility: miscible in water
• Apperance: Colorless liquid
• Melting Point: -5 °C; -6--3 °C(lit.); -7.9°C; -7-5°C; -8°C
• Boiling Point: 162 °C(lit.); 162°C; 162-164°C; 163.5°C; 164 °C at 1013 hPa
• Flash Point: 161.6 °F; 69 °C (closed cup); 69°C(156°F); 72 °C; 72°C; 72°C (161.6°F)
• Auto Ignition Point: 425 °C; 452°C (845.6°F); 824 °F
• Density: .957 g/cm^3 at 20 °C; 0.9595 g/mL; 0.964; 0.964 g/mL at 25 °C(lit.)
• Refractive Index: 1.3980; 1.3980 (19 °C); n20/D 1.398; n20/D 1.398(lit.)
• Vapor Pressure: 0.43 mmHg ( 20 °C); 1 hPa at 20 °C
• Vapor Density: 3.0 (air = 1); 3.04 (vs air)
• pKa: 4.82
• Viscosity: 0.1529 cP
• Organoleptic: cheese

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Corrosive
• RTECS: ES5425000
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 2820; UN2820
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 34; R:34; R20 R21 R22 R34 R36 R37 R38
• Safety Statements: 26-36-45; R; S:26-36-45
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• Explode Limits: 10 %
• GHS Hazard statements: H311-H314-H318-H227-H303; H314
• GHS Precautionary statements: P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2820 8/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (182.60)

Pharmacology Properties

• Gene Information: human ... HDAC1(3065)
• Allergens: no known allergens

Product Information

• Purity: ~99.5%; ≥98.0% (GC); ≥99%; ≥99% (GC); ≥99.5%; ≥99.5% (GC); 99+%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; puriss.; purum; SAJ special grade
• Impurities: ≤0.1% water (Karl Fischer)
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CH2CH2COOH

DETAILS

MP Biomedicals - 02101169

Purity: ~99.5%
1 ml = approx. 0.96 g

DrugBank - DB03568

• Drug Groups: experimental
• Description: A four carbon acid, CH3CH2CH2COOH, with an unpleasant odor that occurs in butter and animal fat as the glycerol ester. [PubChem]

Sigma Aldrich - W222100

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum

Sigma Aldrich - W222119

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in comp drum

Sigma Aldrich - B103500

Packaging
5, 100, 500 mL in glass bottle